5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C13H16N4O2 — CID 21453

IUPAC5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKeyLDBTVAXGKYIFHO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.25
Rot. Bonds4

About 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 21453) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID21453
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKeyLDBTVAXGKYIFHO-UHFFFAOYSA-N
XLogP1.25
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 21453) is 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cnc(N)nc2N)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is LDBTVAXGKYIFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 260.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 21453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).